Sorry, there is a mistake in the input in last email. The last line should be 3D 3 2 2.00 0.00 1.30 1.30 Without this mistake, I am still not able to make a pseudopotential without Errors in PS-KS equation.
On Fri, May 11, 2012 at 12:12 AM, jia chen <jiachen at princeton.edu> wrote: > Hello Everyone, > > I am trying to make a norm-conserving pseudopotential of Ti with sp > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I > played around cutoffs a lot, but failed to find a way out. Following is my > input file, any idea or comment will be appreciated. > > &input > title='Ti', > zed=22, > rel=1, > config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0', > iswitch=3, > dft='pbe' > / > &inputp > pseudotype=2, > file_pseudopw='Ti.pbe-nc-tm.UPF', > author='TM', > lloc=2, > nlcc=.true., > tm=.true. > / > 5 > 3S 1 0 2.00 0.00 1.00 1.00 > 3P 2 1 6.00 0.00 1.20 1.20 > 4S 4 0 2.00 0.00 1.30 1.30 > 4P 5 1 0.00 0.00 1.80 1.80 > 3D 3 2 1.00 0.00 1.30 1.30 > > > -- > Jia Chen > > > -- Jia Chen -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/1a26b3b6/attachment.htm